Alexander Borro

I agree, for ease of reading it very easy to follow. I never got to a chance to implement them in your code but it was of great help to...

Okay, my trick does have a knock on. My own plaster outside libirc still works though, Something more is required. Your input would be appreciated. As an example from my...

Hi, Thanks for replying. Leave it with me. I would hate to discover it;s something on my end I am doing. I understanding the code base bit by bit. When...

> I think you should be determining all differences (including "error" column) in dihedral angles in the `[-180, 180)` domain. If you don't do this then `-179` to `179` is...

> The reproducibility of the values is a little more concerning, one should be able to write a test just in the IRC library that confirms there is a problem....

You are understanding it perfectly. I'll dig deeper. thx for that.

Hello, Not had much time, but what I found thus far. The inconsistent signs happen as the structure changes during a geometry optimization which is not captured in the above...

Okay. I added 2 structures to the test suite to isolate it from my code. I get the same results. I've experimented with the internals of irc a bit, but...

Hi, Thx, Don't sweat it, whenever you can, I'll add them. Busy myself so not sure when either, end of week perhaps or I may find some time in between....

FWIW The closest I have come as a code smell fix. Adding this one line to the connectivity function for dihedrals, though it can induce very small rounding errors transforming...